2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide

C25H19IS — CID 3049740

IUPAC2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide
SMILES[I-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19S.HI/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyANDNJUAMAUVCEE-UHFFFAOYSA-M
MW478.40 g/mol
LogP4.13
Rot. Bonds2

About 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide

2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide (PubChem CID 3049740) has the molecular formula C25H19IS and a molecular weight of 478.40 g/mol. Its IUPAC name is 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide.

Molecular Properties

Compound Name2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide
PubChem CID3049740
Molecular FormulaC25H19IS
Molecular Weight478.40 g/mol
Exact Mass478.03
IUPAC Name2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide
SMILES[I-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19S.HI/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyANDNJUAMAUVCEE-UHFFFAOYSA-M
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide?
The IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide (CID 3049740) is 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide.
What is the SMILES notation for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide?
The canonical SMILES for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide is [I-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1.
What is the InChIKey of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide?
The InChIKey is ANDNJUAMAUVCEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19S.HI/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;/h1-14,17H,15-16H2;1H/q+1;/p-1.
What are the key properties of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide?
2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide has a molecular weight of 478.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium iodide is sourced from PubChem (CID 3049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).